Profenofos_CONF431_water

Title:	Profenofos_CONF431_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/395266
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15BrClO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Profenofos_CONF431_water
Br	4.818382	1.470742	-0.245337
Cl	0.775059	-2.249055	-0.494372
S	-3.484682	-1.192222	0.955056
P	-2.024306	0.093972	0.291542
O	-0.733917	-0.358053	1.178530
O	-2.401519	1.470459	0.987473
O	-1.748236	0.127090	-1.162706
C	-3.227233	-2.626570	-0.159436
C	-3.966853	-2.495618	-1.477604
C	-3.717312	-3.708019	-2.361559
C	0.517086	0.086864	0.830026
C	-3.161384	2.499389	0.307713
C	1.340195	-0.718423	0.052426
C	0.982534	1.309902	1.281618
C	-4.619850	2.144872	0.161172
C	2.625646	-0.314057	-0.268174
C	2.264812	1.730247	0.968403
C	3.073380	0.914056	0.192097
H	-3.595995	-3.478549	0.413482
H	-2.158065	-2.782747	-0.302087
H	-5.035699	-2.387681	-1.283120
H	-3.647097	-1.590341	-1.994385
H	-2.655725	-3.822617	-2.586317
H	-4.058088	-4.628354	-1.884828
H	-4.246501	-3.610301	-3.309572
H	-3.037806	3.382802	0.930259
H	-2.703747	2.704582	-0.660675
H	0.345550	1.932862	1.895488
H	-5.074746	1.908288	1.122851
H	-5.144984	3.005283	-0.254142
H	-4.776840	1.305561	-0.516195
H	3.253333	-0.955462	-0.871575
H	2.613163	2.686426	1.333360

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C18	1.883157
Cl2	C13	1.720814
S3	C8	1.834592
S3	P4	2.056026
P4	O7	1.480591
P4	O5	1.629779
P4	O6	1.587868
O5	C11	1.372740
O6	C12	1.448505
C8	C9	1.517153
C8	H19	1.090912
C8	H20	1.089890
C9	H21	1.091745
C9	C10	1.521040
C9	H22	1.090336
C10	H23	1.091153
C10	H25	1.090100
C10	H24	1.091062
C11	C13	1.389481
C11	C14	1.384341
C12	C15	1.508071
C12	H26	1.087775
C12	H27	1.090555
C13	C16	1.385164
C14	H28	1.081972
C14	C17	1.385291
C15	H29	1.089830
C15	H31	1.089915
C15	H30	1.090210
C16	H32	1.081427
C16	C18	1.385849
C17	C18	1.386579
C17	H33	1.081120

Solvation input


CPCM Dielectric	-0.02525190Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
Cl	2.3800
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-4428.05479100	Eh
Nuclear Repulsion	2224.01344625	Eh
Electronic Energy	-6652.06823725	Eh
One Electron Energy	-10560.95206969	Eh
Two Electron Energy	3908.88383244	Eh
Potential Energy	-8847.48639841	Eh
Kinetic Energy	4419.43160741	Eh
Virial Ratio	2.00195120
Dispersion correction	-0.016838799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.56789	80.39060	-1.17729
y	-16.61934	17.17314	0.55380
z	-4.84004	5.47596	0.63592
μ [Debye]			3.68087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4428.054791	Eh
Final Single Point Energy	-4428.0716298
CPCM Dielectric	-0.0252519	Eh
Nuclear Repulsion	2224.01344625	Eh
Dispersion correction	-0.016838799	Eh

Report data

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